1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)

C8H14F6N2O6S2 — CID 171923021

IUPAC1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)
SMILESC1CN2CCN1CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H12N2.2CHF3O3S/c1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)8(5,6)7/h1-6H2;2*(H,5,6,7)
InChIKeyPNAXLHSSVWAXEF-UHFFFAOYSA-N
MW412.33 g/mol
LogP0.41
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)

1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid) (PubChem CID 171923021) has the molecular formula C8H14F6N2O6S2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)
PubChem CID171923021
Molecular FormulaC8H14F6N2O6S2
Molecular Weight412.33 g/mol
Exact Mass412.02
IUPAC Name1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)
SMILESC1CN2CCN1CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H12N2.2CHF3O3S/c1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)8(5,6)7/h1-6H2;2*(H,5,6,7)
InChIKeyPNAXLHSSVWAXEF-UHFFFAOYSA-N
XLogP0.41
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid) (CID 171923021) is 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid) is C1CN2CCN1CC2.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)?
The InChIKey is PNAXLHSSVWAXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.2CHF3O3S/c1-2-8-5-3-7(1)4-6-8;2*2-1(3,4)8(5,6)7/h1-6H2;2*(H,5,6,7).
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid)?
1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid) has a molecular weight of 412.33 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 171923021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).